GENERAL INFO

Title: 000145723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 N 5 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -803.895383947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4123 4.0489 0.6573 4.3382

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5969 -87.0369 -82.6941 2.1718 3.1095 -0.1581

JOB |

Energies

Energy Value Units
SCF Done: -803.895384499 Eh
Zero-point correction 0.102841 Eh
Thermal correction to Energy 0.115318 Eh
Thermal correction to Enthalpy 0.116263 Eh
Thermal correction to Gibbs Free Energy 0.062463 Eh
Sum of electronic and zero-point Energies -803.792543 Eh
Sum of electronic and thermal Energies -803.780066 Eh
Sum of electronic and thermal Enthalpies -803.779122 Eh
Sum of electronic and thermal Free Energies -803.832921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3380 -4.1239 -0.1527 4.3382

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7678 -86.5049 -82.6042 -2.2781 -1.9783 0.4230

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